9QSM

small molecule inhibitor in complex with PD-L1

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (A, B, C, D, E...)	Programmed cell death 1 ligand 1	polymer	128	14678.8	6	UniProt (Q9NZQ7) Pfam (PF07686)	Homo sapiens (Human)	PD-L1,PDCD1 ligand 1,Programmed death ligand 1,hPD-L1,B7 homolog 1,B7-H1
2	G, H, I (B, D, E)	~{N}-[2-chloranyl-3-[2-chloranyl-3-[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-3-methoxy-phenyl]phenyl]phenyl]-5-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]pyridine-2-carboxamide	non-polymer		715.6	3	Chemie (A1JAE)
3	J, K, L, M, N... (A, B, C, D, E...)	water	water		18.0	85	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 4 - 120 (UniProt: Q9NZQ7)

PDB	External Database	Details
Ala 121	-	expression tag
Ala 122	-	expression tag
Ala 123	-	expression tag
Leu 124	-	expression tag
Glu 125	-	expression tag
His 126	-	expression tag
His 127	-	expression tag
His 128	-	expression tag
His 129	-	expression tag
His 130	-	expression tag
His 131	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	88072.6
Non-Polymers*	Number of molecules	3
	Total formula weight	2146.9
All*	Total formula weight	90219.4

*Water molecules are not included.